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Compound Detail

CHEMBL3597126

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CCNC(=O)Nc1nc(-c2ccc(OCC)cc2)c(-c2cc(OC)c(OC)c(OC)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3597126
Phase Preclinical
Structure Type MOL
InChI Key XSFSTXHQISFHTM-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
5.04
ALogP
7
HBA
2
HBD
90.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O5S
MW 457.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.27

Activity Summary

IC50 12 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.89 7.3025 1.3 4
HCT-116
CHEMBL394
 IC50 7.66 7.66 22.1 1
SK-OV-3
CHEMBL614925
 IC50 7.54 7.54 29.2 1
HepG2
CHEMBL395
 IC50 7.51 7.51 30.7 1
A549
CHEMBL392
 IC50 6.99 6.92 103.0 2
NCI-H1975
CHEMBL614348
 IC50 6.66 6.66 220.0 1
MCF7
CHEMBL387
 IC50 6.38 6.38 417.0 1
Unchecked
CHEMBL612545
 IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1.3 nM 8.89 Antiproliferative activity against human A2780S cells after 48 hrs by MTT assay 25937236
NON-PROTEIN TARGET IC50 = 10.6 nM 7.97 Antiproliferative activity against human SMMC-7221 cells after 48 hrs by MTT ass... 25937236
HCT-116 IC50 = 22.1 nM 7.66 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 25937236
SK-OV-3 IC50 = 29.2 nM 7.54 Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay 25937236
HepG2 IC50 = 30.7 nM 7.51 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 25937236
A549 IC50 = 103.0 nM 6.99 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 25937236
A549 IC50 = 140.0 nM 6.85 Antiproliferative activity against human taxol-resistant A549 cells after 48 hrs... 25937236
NCI-H1975 IC50 = 220.0 nM 6.66 Antiproliferative activity against human gefitinib-resistant NCI-H1975 cells aft... 25937236
MCF7 IC50 = 417.0 nM 6.38 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 25937236
NON-PROTEIN TARGET IC50 = 623.0 nM 6.21 Antiproliferative activity against human HCC827 cells after 48 hrs by MTT assay 25937236
NON-PROTEIN TARGET IC50 = 727.0 nM 6.14 Antiproliferative activity against human doxorubicin-resistant MCF7 cells after ... 25937236
Unchecked IC50 = 3900.0 nM 5.41 Inhibition of pig microtubule polymerization after 30 mins by turbidimetric assa... 25937236

Literature References

PubMed DOI Target Context # Activities
25937236 10.1016/j.bmc.2015.04.055 NON-PROTEIN TARGET 4
25937236 10.1016/j.bmc.2015.04.055 A549 3
25937236 10.1016/j.bmc.2015.04.055 MCF7 2
25937236 10.1016/j.bmc.2015.04.055 NCI-H1975 2
25937236 10.1016/j.bmc.2015.04.055 Tubulin 1
25937236 10.1016/j.bmc.2015.04.055 SK-OV-3 1
25937236 10.1016/j.bmc.2015.04.055 HepG2 1
25937236 10.1016/j.bmc.2015.04.055 HCT-116 1
25937236 10.1016/j.bmc.2015.04.055 Unchecked 1

Data from ChEMBL 36 via Core Engine